GENERAL INFO

Title: 000259270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl2NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1661.90926091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5670 4.4220 0.0008 4.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7601 -138.6278 -124.7037 -9.2628 -0.0039 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1661.90923586 Eh
Zero-point correction 0.173521 Eh
Thermal correction to Energy 0.188982 Eh
Thermal correction to Enthalpy 0.189926 Eh
Thermal correction to Gibbs Free Energy 0.129896 Eh
Sum of electronic and zero-point Energies -1661.735715 Eh
Sum of electronic and thermal Energies -1661.720254 Eh
Sum of electronic and thermal Enthalpies -1661.719310 Eh
Sum of electronic and thermal Free Energies -1661.779340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1613 4.4552 -0.0008 4.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3855 -143.1087 -124.7041 3.5822 -0.0034 0.0034

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